4-ethyl-5-(3-methyl-4-nitrophenyl)-1,2-oxazol-3-amine

C12H13N3O3 — CID 66198636

IUPAC4-ethyl-5-(3-methyl-4-nitrophenyl)-1,2-oxazol-3-amine
SMILESCCc1c(N)noc1-c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C12H13N3O3/c1-3-9-11(18-14-12(9)13)8-4-5-10(15(16)17)7(2)6-8/h4-6H,3H2,1-2H3,(H2,13,14)
InChIKeyJYXFDGNNGIAPEA-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.70
Rot. Bonds3

About 4-ethyl-5-(3-methyl-4-nitrophenyl)-1,2-oxazol-3-amine

4-ethyl-5-(3-methyl-4-nitrophenyl)-1,2-oxazol-3-amine (PubChem CID 66198636) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 4-ethyl-5-(3-methyl-4-nitrophenyl)-1,2-oxazol-3-amine.

Molecular Properties

Compound Name4-ethyl-5-(3-methyl-4-nitrophenyl)-1,2-oxazol-3-amine
PubChem CID66198636
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name4-ethyl-5-(3-methyl-4-nitrophenyl)-1,2-oxazol-3-amine
SMILESCCc1c(N)noc1-c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C12H13N3O3/c1-3-9-11(18-14-12(9)13)8-4-5-10(15(16)17)7(2)6-8/h4-6H,3H2,1-2H3,(H2,13,14)
InChIKeyJYXFDGNNGIAPEA-UHFFFAOYSA-N
XLogP2.70
TPSA95.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(3-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,2-oxazol-3-amine
CID 66200462
4-ethyl-5-(3-methylphenyl)-1,2-oxazol-3-amine
CID 66198631
5-(4,5-difluoro-2-nitrophenyl)-4-ethyl-1,2-oxazol-3-amine
CID 66198036
4-ethyl-5-naphthalen-2-yl-1,2-oxazol-3-amine
CID 66200437
ethyl 3-(3-methyl-4-nitrophenyl)-1,2-oxazole-5-carboxylate
CID 67352122
[5-(3-methyl-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methanamine
CID 62071105
4-bromo-5-(4-methoxy-3-nitrophenyl)-1,2-oxazol-3-amine
CID 79555784
5-(3-methyl-4-nitrophenyl)-1,3,4-thiadiazol-2-amine
CID 3832219
N',N'-dimethyl-1-[5-(3-methyl-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethane-1,2-diamine
CID 104635309
5-(3-methoxy-4-methylphenyl)-4-propyl-1,2-oxazol-3-amine
CID 79413104
[4-ethyl-5-(3-methyl-4-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593605
5-(2,6-difluoro-3-nitrophenyl)-4-methyl-1,2-oxazol-3-amine
CID 79768783

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-(3-methyl-4-nitrophenyl)-1,2-oxazol-3-amine?
The IUPAC name of 4-ethyl-5-(3-methyl-4-nitrophenyl)-1,2-oxazol-3-amine (CID 66198636) is 4-ethyl-5-(3-methyl-4-nitrophenyl)-1,2-oxazol-3-amine.
What is the SMILES notation for 4-ethyl-5-(3-methyl-4-nitrophenyl)-1,2-oxazol-3-amine?
The canonical SMILES for 4-ethyl-5-(3-methyl-4-nitrophenyl)-1,2-oxazol-3-amine is CCc1c(N)noc1-c1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of 4-ethyl-5-(3-methyl-4-nitrophenyl)-1,2-oxazol-3-amine?
The InChIKey is JYXFDGNNGIAPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-3-9-11(18-14-12(9)13)8-4-5-10(15(16)17)7(2)6-8/h4-6H,3H2,1-2H3,(H2,13,14).
What are the key properties of 4-ethyl-5-(3-methyl-4-nitrophenyl)-1,2-oxazol-3-amine?
4-ethyl-5-(3-methyl-4-nitrophenyl)-1,2-oxazol-3-amine has a molecular weight of 247.25 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-(3-methyl-4-nitrophenyl)-1,2-oxazol-3-amine is sourced from PubChem (CID 66198636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).